LIPID MAPS

Structure Database (LMSD)

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Systematic Name

NeuGcα2-3Galβ1-4GlcNAcβ1-3Galβ1-3GalNAcβ1-4(NeuGcα2-3)Galβ1-4Glcβ-Cer(d18:1/18:0)

Synonyms

LM ID

LMSP0601BQ02

Formula

C₉₈H₁₇₁N₅O₅₁

Exact Mass

Calculate m/z

2234.09411

Sum Composition

Hex(4)-HexNAc(2)-NeuGc(2)-Cer 36:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

CUXNCMVPCAJUNM-HJRAGJDLSA-N

InChi (Click to copy)

InChI=1S/C98H171N5O51/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-62(121)101-50(51(116)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)47-139-91-76(131)75(130)81(60(43-110)144-91)147-94-79(134)88(154-98(96(137)138)36-53(118)66(103-64(123)46-113)85(152-98)70(125)55(120)38-105)82(61(44-111)145-94)148-90-68(100-49(4)115)83(71(126)56(39-106)140-90)149-92-77(132)86(72(127)57(40-107)141-92)150-89-67(99-48(3)114)74(129)80(59(42-109)143-89)146-93-78(133)87(73(128)58(41-108)142-93)153-97(95(135)136)35-52(117)65(102-63(122)45-112)84(151-97)69(124)54(119)37-104/h31,33,50-61,65-94,104-113,116-120,124-134H,5-30,32,34-47H2,1-4H3,(H,99,114)(H,100,115)(H,101,121)(H,102,122)(H,103,123)(H,135,136)(H,137,138)/b33-31+/t50-,51+,52-,53-,54+,55+,56+,57+,58+,59+,60+,61+,65+,66+,67+,68+,69+,70+,71-,72-,73-,74+,75+,76+,77+,78+,79+,80+,81+,82-,83+,84+,85+,86-,87-,88+,89-,90-,91+,92-,93-,94-,97-,98-/m0/s1

SMILES (Click to copy)

[C@](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@]7(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)CO)[C@@H](O)C7)C(O)=O)[C@H]6O)[C@H](O)[C@H]5NC(=O)C)[C@H]4O)[C@H]3NC(=O)C)[C@H](O[C@]3(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)CO)[C@@H](O)C3)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC